Chemical Components in the PDB

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SSU : Summary

Code

SSU

One-letter code

U

Molecule name

URIDINE-5'-PHOSPHOROTHIOATE

Systematic names

ProgramVersionName
ACDLabs 10.04 5'-O-thiophosphonouridine
OpenEye OEToolkits 1.5.0 1-[(2R,3R,4S,5R)-5-(dihydroxyphosphinothioyloxymethyl)-3,4-dihydroxy-oxolan-2-yl]pyrimidine-2,4-dione

Formula

C9 H13 N2 O8 P S

Formal charge

0

Molecular weight

340.247 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)COP(=S)(O)O
SMILES CACTVS 3.341 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=S)N2C=CC(=O)NC2=O
SMILES OpenEye OEToolkits 1.5.0 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=S)(O)O)O)O
Canonical SMILES CACTVS 3.341 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=S)N2C=CC(=O)NC2=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=S)(O)O)O)O

IUPAC InChI

InChI=1S/C9H13N2O8PS/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(19-8)3-18-20(16,17)21/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,21)/t4-,6-,7-,8-/m1/s1

IUPAC InChI key

NSEBKRRODBXALJ-XVFCMESISA-N
SSU

wwPDB Information

Atom count

34 (21 without Hydrogen)

Polymer type

Ribonucleotide

Type description

RNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

U

Defined at

2003-04-09

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned